1 compounds in matrix
8 best compound-target hits listed
8 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T03 | T04 | T08 | T09 | T11 | T12 | T15 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56811143 | 0.899 | 0.841 | 8 | 0.81 | 0.82 | 0.87 | 0.79 | 0.87 | 0.89 | 0.79 | 0.90 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56811143 | T22 native IFP available |
T22 selection_import_t22 |
0.899 | 1.000 | 0.712 | native_similarity | final_rank_score | -31.5025 | -1.17207 | 25 | 10 | Pose |
| Z56811143 | T12 native IFP available |
T12 selection_import_t12 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -28.3122 | -1.06642 | 16 | 8 | Pose |
| Z56811143 | T08 native IFP available |
T08 selection_import_t08 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -32.7731 | -1.18435 | 14 | 4 | Pose |
| Z56811143 | T11 native IFP available |
T11 selection_import_t11 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -26.1669 | -0.978878 | 15 | 3 | Pose |
| Z56811143 | T04 native IFP available |
T04 selection_import_t04 |
0.818 | 1.000 | 0.479 | native_similarity | final_rank_score | -23.7996 | -0.940083 | 13 | 0 | Pose |
| Z56811143 | T03 native IFP available |
T03 selection_import_t03 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -28.2417 | -1.00593 | 14 | 2 | Pose |
| Z56811143 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -24.4267 | -0.903075 | 16 | 5 | Pose |
| Z56811143 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -25.9881 | -0.963373 | 18 | 3 | Pose |